! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.8115367182  -1.4724670828  -0.8919957894
S   -1.9582355626  -0.8301560170   1.1787600509
O   -2.6835132016  -2.0743827949   1.2572219670
O   -1.6661860606  -0.0766561993   2.3788157879
O   -1.2308647066  -2.1260589161  -1.3718243607
O    3.3004493965  -0.0452268708   2.4342994280
O    5.5255781443  -2.4947652123  -0.8234145386
N   -2.4259590966   1.4582796107  -0.2335215932
N   -1.3903083112   2.0987117191   0.2906911604
N   -4.2180783163   1.0270550758  -1.4738965567
N   -0.4716660508  -1.0642213980   0.4852960194
N    1.0005583919  -2.0206472785  -1.0331296142
N    2.1367291979  -1.0116635723   0.7254950344
N    3.2598069309  -2.2556105199  -0.9320846334
C   -2.7963268360   0.1673017656   0.0419403444
C   -1.2310865334   3.3322341711  -0.0982951088
C   -0.0677182492   4.0816487201   0.4667633029
C   -3.3157319576   1.9436977790  -1.1497922836
C    1.0212219548   4.3444059293  -0.5753994915
C   -2.1023083827   3.9619341237  -1.0325820325
C   -3.1436645053   3.2733480735  -1.5674725264
C   -3.9009457208  -0.0492771252  -0.7615910139
C    2.1702189199   5.1549964625   0.0011625232
C   -0.3048197950  -1.7626328101  -0.6825438195
C    2.1785160008  -1.7447566590  -0.3743140362
C    3.2948436479  -0.7701874374   1.3309447485
C    4.4080615631  -2.0062266487  -0.3194154640
C    4.4984866450  -1.2512151107   0.8451722374
C    2.0621843666   0.4309346922   2.9536159992
C    5.4566952755  -3.2971203014  -1.9995189564
H   -0.4247504327   5.0351521614   0.8669434374
H    0.3449794612   3.5180194247   1.3053682519
H    0.5959443868   4.8758971653  -1.4312140464
H    1.3923493990   3.3904760342  -0.9589212799
H   -1.9259470025   4.9929610634  -1.3061116228
H   -3.8291493847   3.7067108653  -2.2815425475
H    2.9393228063   5.3364770009  -0.7503936935
H    1.8276871819   6.1265946056   0.3623984622
H    2.6441308069   4.6397785140   0.8387500196
H    1.1039913060  -2.5518276165  -1.8878304463
H    5.4399544280  -1.0585792030   1.3384730876
H    1.5608242251   1.1038807047   2.2558525067
H    2.3142342022   0.9850967399   3.8537082783
H    1.3932020829  -0.3877836419   3.2215071102
H    4.8594009057  -4.1949437957  -1.8400980851
H    6.4818425761  -3.5838688611  -2.2185525551
H    5.0508218450  -2.7417918767  -2.8449960478
H    0.3710440617  -0.7557867399   0.9890805650
*